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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than...
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Structures of Solids02:22

Structures of Solids

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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Ionic Crystal Structures02:42

Ionic Crystal Structures

18.0K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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Crystal structure prediction and its application in Earth and materials sciences.

Qiang Zhu1, Artem R Oganov, Xiang-Feng Zhou

  • 1Department of Geosciences, Center for Materials by Design, Institute for Advanced Computational Science, SUNY Stony Brook, New York, NY, 11794-2100, USA.

Topics in Current Chemistry
|February 18, 2014
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Summary

The USPEX method, an evolutionary algorithm, accurately predicts material crystal structures. It excels in predicting molecular and variable-composition structures for applications in materials design and extreme conditions.

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Area of Science:

  • Computational Materials Science
  • Crystallography
  • Chemical Physics

Background:

  • Evolutionary algorithms offer a robust framework for materials discovery.
  • Predicting crystal structures is crucial for understanding material properties.
  • The USPEX method integrates physically motivated variation operators and local optimization.

Purpose of the Study:

  • To review recent advancements in the USPEX (Universal Structure Predictor: Evolutionary X Supercomputing) method.
  • To highlight USPEX's capabilities in predicting molecular and variable-composition crystal structures.
  • To showcase applications of USPEX in materials design and extreme conditions research.

Main Methods:

  • Utilizing evolutionary algorithms with physically motivated variation operators.
  • Applying local optimization techniques within the evolutionary framework.
  • Focusing on crystal structure prediction for diverse chemical systems.

Main Results:

  • Demonstrated success in predicting molecular crystal structures.
  • Achieved accurate variable-composition structure predictions for systems like Mg(BH4)2, Xe-O, and Mg-O.
  • Validated the broad applicability of the USPEX method.

Conclusions:

  • The USPEX method is a powerful and versatile tool for crystal structure prediction.
  • USPEX facilitates computational materials design and the study of matter under extreme conditions.
  • The review underscores the method's significant contributions to materials science.